| Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials TF Willems, CH Rycroft, M Kazi, JC Meza, M Haranczyk Microporous and Mesoporous Materials 149 (1), 134-141, 2012 | 1595 | 2012 |
| Computation-ready, experimental metal–organic frameworks: A tool to enable high-throughput screening of nanoporous crystals YG Chung, J Camp, M Haranczyk, BJ Sikora, W Bury, V Krungleviciute, ... Chemistry of Materials 26 (21), 6185-6192, 2014 | 700 | 2014 |
| In silico screening of carbon-capture materials LC Lin, AH Berger, RL Martin, J Kim, JA Swisher, K Jariwala, CH Rycroft, ... Nature materials 11 (7), 633-641, 2012 | 676 | 2012 |
| Advances, updates, and analytics for the computation-ready, experimental metal–organic framework database: CoRE MOF 2019 YG Chung, E Haldoupis, BJ Bucior, M Haranczyk, S Lee, H Zhang, ... Journal of Chemical & Engineering Data 64 (12), 5985-5998, 2019 | 613 | 2019 |
| Metal–organic framework with optimally selective xenon adsorption and separation D Banerjee, CM Simon, AM Plonka, RK Motkuri, J Liu, X Chen, B Smit, ... Nature Communications 7 (1), 1-7, 2016 | 415 | 2016 |
| Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks D Feng, K Wang, Z Wei, YP Chen, CM Simon, RK Arvapally, RL Martin, ... Nature communications 5 (1), 5723, 2014 | 408 | 2014 |
| The materials genome in action: identifying the performance limits for methane storage CM Simon, J Kim, DA Gomez-Gualdron, JS Camp, YG Chung, RL Martin, ... Energy & Environmental Science 8 (4), 1190-1199, 2015 | 396 | 2015 |
| Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation … SCL Kamerlin, M Haranczyk, A Warshel The journal of physical chemistry B 113 (5), 1253-1272, 2009 | 338 | 2009 |
| pyIAST: Ideal adsorbed solution theory (IAST) Python package CM Simon, B Smit, M Haranczyk Computer Physics Communications 200, 364-380, 2016 | 280 | 2016 |
| What are the best materials to separate a xenon/krypton mixture? CM Simon, R Mercado, SK Schnell, B Smit, M Haranczyk Chemistry of Materials 27 (12), 4459-4475, 2015 | 272 | 2015 |
| An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage MD Allendorf, Z Hulvey, T Gennett, A Ahmed, T Autrey, J Camp, ES Cho, ... Energy & Environmental Science 11 (10), 2784-2812, 2018 | 252 | 2018 |
| Addressing challenges of identifying geometrically diverse sets of crystalline porous materials RL Martin, B Smit, M Haranczyk Journal of chemical information and modeling 52 (2), 308-318, 2012 | 247 | 2012 |
| On the flexibility of metal–organic frameworks L Sarkisov, RL Martin, M Haranczyk, B Smit Journal of the American Chemical Society 136 (6), 2228-2231, 2014 | 238 | 2014 |
| Accurate characterization of the pore volume in microporous crystalline materials D Ongari, PG Boyd, S Barthel, M Witman, M Haranczyk, B Smit Langmuir 33 (51), 14529-14538, 2017 | 236 | 2017 |
| Xenon gas separation and storage using metal-organic frameworks D Banerjee, CM Simon, SK Elsaidi, M Haranczyk, PK Thallapally Chem 4 (3), 466-494, 2018 | 235 | 2018 |
| Evaluating different classes of porous materials for carbon capture JM Huck, LC Lin, AH Berger, MN Shahrak, RL Martin, AS Bhown, ... Energy & Environmental Science 7 (12), 4132-4146, 2014 | 233 | 2014 |
| Materials genome in action: identifying the performance limits of physical hydrogen storage AW Thornton, CM Simon, J Kim, O Kwon, KS Deeg, K Konstas, SJ Pas, ... Chemistry of Materials 29 (7), 2844-2854, 2017 | 231 | 2017 |
| Systematic tuning and multifunctionalization of covalent organic polymers for enhanced carbon capture Z Xiang, R Mercado, JM Huck, H Wang, Z Guo, W Wang, D Cao, ... Journal of the American Chemical Society 137 (41), 13301-13307, 2015 | 226 | 2015 |
| Capturing chemical intuition in synthesis of metal-organic frameworks SM Moosavi, A Chidambaram, L Talirz, M Haranczyk, KC Stylianou, ... Nature communications 10 (1), 539, 2019 | 222 | 2019 |
| PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators D Broberg, B Medasani, NER Zimmermann, G Yu, A Canning, ... Computer Physics Communications 226, 165-179, 2018 | 207 | 2018 |
Berend SmitEcole Polytechnique Fédérale de Lausanne (EPFL)E-mail megerősítve itt: epfl.ch
